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HEAS Data Platform · Materials Science Database

K9Ni2O7

Alexandria ALEX

Alex-ID: agm005233837 · Space group: P2_13 (#198)

Alexandria Database API

Basic Information

Formula
K9Ni2O7
Alex-ID
agm005233837
Elements
3
Sites
72
Space group
P2_13 (#198)
Crystal system
cubic
Volume
1,335.83
ų
Cell a
11.0133
Å
Cell b
11.0133
Å
Cell c
11.0133
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K9Ni2O7
K
36.00 · 50.0%
Ni
8.00 · 11.1%
O
28.00 · 38.9%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2664
eV/atom
Corrected total energy
-315.9624
eV
Raw total energy
-278.9863
eV

Electronic Structure

Indirect band gap
2.1243
eV
Direct band gap
2.1339
eV
DOS at Fermi level
0.0000
Total magnetisation
19.3424
μB

Additional Information

Prototype ID

A2B7C9_3_spg198

Decomposition

K9Ni2O7

Computed at

2023-01-19 14:04:03.304740

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005233837).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005233837
data_agm005233837
_cell_length_a     11.01330
_cell_length_b     11.01330
_cell_length_c     11.01330
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1335.83260
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  K1 K 0.00454 0.28864 0.83786 1.00000
  K2 K 0.46202 0.21776 0.66417 1.00000
  K3 K 0.78224 0.16417 0.03798 1.00000
  K4 K 0.28224 0.33583 0.96202 1.00000
  K5 K 0.03798 0.78224 0.16417 1.00000
  K6 K 0.33583 0.96202 0.28224 1.00000
  K7 K 0.16417 0.03798 0.78224 1.00000
  K8 K 0.66417 0.46202 0.21776 1.00000
  K9 K 0.40342 0.40342 0.40342 1.00000
  K10 K 0.09658 0.59658 0.90342 1.00000
  K11 K 0.90342 0.09658 0.59658 1.00000
  K12 K 0.59658 0.90342 0.09658 1.00000
  K13 K 0.06687 0.06687 0.06687 1.00000
  K14 K 0.43313 0.93313 0.56687 1.00000
  K15 K 0.56687 0.43313 0.93313 1.00000
  K16 K 0.93313 0.56687 0.43313 1.00000
  K17 K 0.96202 0.28224 0.33583 1.00000
  K18 K 0.53798 0.71776 0.83583 1.00000
  K19 K 0.71776 0.83583 0.53798 1.00000
  K20 K 0.83583 0.53798 0.71776 1.00000
  K21 K 0.78864 0.66214 0.99546 1.00000
  K22 K 0.28864 0.83786 0.00454 1.00000
  K23 K 0.23023 0.23023 0.23023 1.00000
  K24 K 0.83786 0.00454 0.28864 1.00000
  K25 K 0.50454 0.21136 0.16214 1.00000
  K26 K 0.21776 0.66417 0.46202 1.00000
  K27 K 0.66214 0.99546 0.78864 1.00000
  K28 K 0.99546 0.78864 0.66214 1.00000
  K29 K 0.16214 0.50454 0.21136 1.00000
  K30 K 0.33786 0.49546 0.71136 1.00000
  K31 K 0.49546 0.71136 0.33786 1.00000
  K32 K 0.71136 0.33786 0.49546 1.00000
  K33 K 0.76977 0.73023 0.26977 1.00000
  K34 K 0.73023 0.26977 0.76977 1.00000
  K35 K 0.26977 0.76977 0.73023 1.00000
  K36 K 0.21136 0.16214 0.50454 1.00000
  Ni1 Ni 0.42496 0.07504 0.92496 1.00000
  Ni2 Ni 0.07504 0.92496 0.42496 1.00000
  Ni3 Ni 0.92496 0.42496 0.07504 1.00000
  Ni4 Ni 0.57504 0.57504 0.57504 1.00000
  Ni5 Ni 0.09747 0.40253 0.59747 1.00000
  Ni6 Ni 0.40253 0.59747 0.09747 1.00000
  Ni7 Ni 0.59747 0.09747 0.40253 1.00000
  Ni8 Ni 0.90253 0.90253 0.90253 1.00000
  O1 O 0.19869 0.30131 0.69869 1.00000
  O2 O 0.30131 0.69869 0.19869 1.00000
  O3 O 0.69869 0.19869 0.30131 1.00000
  O4 O 0.80131 0.80131 0.80131 1.00000
  O5 O 0.91958 0.55816 0.18126 1.00000
  O6 O 0.41958 0.94184 0.81874 1.00000
  O7 O 0.08042 0.05816 0.31874 1.00000
  O8 O 0.94184 0.81874 0.41958 1.00000
  O9 O 0.31874 0.08042 0.05816 1.00000
  O10 O 0.81874 0.41958 0.94184 1.00000
  O11 O 0.55816 0.18126 0.91958 1.00000
  O12 O 0.18126 0.91958 0.55816 1.00000
  O13 O 0.05816 0.31874 0.08042 1.00000
  O14 O 0.44184 0.68126 0.58042 1.00000
  O15 O 0.68126 0.58042 0.44184 1.00000
  O16 O 0.58042 0.44184 0.68126 1.00000
  O17 O 0.56452 0.65893 0.09149 1.00000
  O18 O 0.06452 0.84107 0.90851 1.00000
  O19 O 0.43548 0.15893 0.40851 1.00000
  O20 O 0.84107 0.90851 0.06452 1.00000
  O21 O 0.40851 0.43548 0.15893 1.00000
  O22 O 0.90851 0.06452 0.84107 1.00000
  O23 O 0.65893 0.09149 0.56452 1.00000
  O24 O 0.09149 0.56452 0.65893 1.00000
  O25 O 0.15893 0.40851 0.43548 1.00000
  O26 O 0.34107 0.59149 0.93548 1.00000
  O27 O 0.59149 0.93548 0.34107 1.00000
  O28 O 0.93548 0.34107 0.59149 1.00000
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